(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid

C12H13N3O5 — CID 122473904

IUPAC(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c12
InChIInChI=1S/C12H13N3O5/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17/h2-3,5,7,14H,4,13H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyRMZRAVWLEPPZKU-ZETCQYMHSA-N
MW279.25 g/mol
LogP1.04
Rot. Bonds5

About (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473904) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473904
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c12
InChIInChI=1S/C12H13N3O5/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17/h2-3,5,7,14H,4,13H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyRMZRAVWLEPPZKU-ZETCQYMHSA-N
XLogP1.04
TPSA131.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473936
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
CID 145142548
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
CID 158371189
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
CID 158641904
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 166609529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473904) is (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid is COc1ccc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c12.
What is the InChIKey of (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is RMZRAVWLEPPZKU-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17/h2-3,5,7,14H,4,13H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).